3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide

C18H23N3O4S — CID 55683210

IUPAC3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CCCCNC1=O
InChIInChI=1S/C18H23N3O4S/c22-17(20-16-4-1-2-11-19-18(16)23)10-7-14-5-8-15(9-6-14)21-12-3-13-26(21,24)25/h5-10,16H,1-4,11-13H2,(H,19,23)(H,20,22)
InChIKeyGCNXPUVBKCSRGC-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.02
Rot. Bonds4

About 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide

3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide (PubChem CID 55683210) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
PubChem CID55683210
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CCCCNC1=O
InChIInChI=1S/C18H23N3O4S/c22-17(20-16-4-1-2-11-19-18(16)23)10-7-14-5-8-15(9-6-14)21-12-3-13-26(21,24)25/h5-10,16H,1-4,11-13H2,(H,19,23)(H,20,22)
InChIKeyGCNXPUVBKCSRGC-UHFFFAOYSA-N
XLogP1.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 51333727
(E)-N-(2,3-dihydro-1H-inden-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 51334156
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
CID 57367642
N-[3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 35331806
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43064010
(E)-N-(3,3-dimethylbutyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 34711316
(E)-1-(azepan-1-yl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-en-1-one
CID 31243001
N'-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]pyridine-2-carbohydrazide
CID 35076236
[2-(cyclopropylamino)-2-oxoethyl] 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoate
CID 71899190
(E)-N-(3,4-dimethylphenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 31244089
(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(4-ethylphenyl)prop-2-enamide
CID 31252618
(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate
CID 6928381

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide?
The IUPAC name of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide (CID 55683210) is 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide?
The canonical SMILES for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide is O=C(C=Cc1ccc(N2CCCS2(=O)=O)cc1)NC1CCCCNC1=O.
What is the InChIKey of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide?
The InChIKey is GCNXPUVBKCSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-17(20-16-4-1-2-11-19-18(16)23)10-7-14-5-8-15(9-6-14)21-12-3-13-26(21,24)25/h5-10,16H,1-4,11-13H2,(H,19,23)(H,20,22).
What are the key properties of 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide?
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide has a molecular weight of 377.47 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide is sourced from PubChem (CID 55683210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).